[Wien] symmetry in case. struct file

[Jianfeng Zhu]

Thank you for the information. But when I run "init_lapw", it says "the next step is setrmt" and the initiation just doesn't start automatically. After I set the rmt using the "setrmt_lapw case" and try to run "x nn", it says error. What's maybe the reason for this if the case.struct file is ok? Dumb question: we only need case.struct and case.inst to start a calculation, right?  

Peter

----- Original Message -----
From: Hong Jiang <jiang at fhi-berlin.mpg.de>
Date: Monday, January 7, 2008 2:27 pm
Subject: Re: [Wien] symmetry in case. struct file
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

> Hi Peter,
> This is not a problem at all. Once you run init_lapw, it will 
> generate 
> appropriate symmetry operations.
> I think the reason for what you mentioned is that the main aim 
> of 
> cif2struct is to read correctly the lattice constants and site 
> coordinates. 
>   
> Best,
>   Hong
> 
> Jianfeng Zhu wrote:
> > Hi there,
> >  
> > After I constructed case.struct file from crystal data 
> case.cif file, 
> > it always says that "0 SYMMETRY OPERATIONS" at the end no 
> matter what 
> > space group it is. Is this right? If not, how to find out what 
> the 
> > symmetry operations are? Please help me out. Thank you.
> >  
> > Peter
> > ---------------------------------------------------------------
> ---------
> >
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> >   
> 
> 
> -- 
> -----------------------------------------------------------------
> --------
>  Dr Hong Jiang
>  Theory 
> Department               + Phone: ++49-30-8413 4833       
>  Fritz-Haber-Institut der MPG    + Fax: ++49-
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>  Faradayweg 4-
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